Materials Data on Ba5As3 by Materials Project
Ba5As3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a distorted T-shaped geometry to three equivalent As atoms. There are two shorter (3.31 Å) and one longer (3.35 Å) Ba–As bond lengths. In the second Ba site, Ba is bonded to six equivalent As atoms to form a mixture of distorted edge, face, and corner-sharing BaAs6 octahedra. The corner-sharing octahedral tilt angles are 34°. All Ba–As bond lengths are 3.53 Å. As is bonded in a 7-coordinate geometry to seven Ba atoms.
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